SEQ2FUN

BioLiP

PDB CCD ID: PNQ
Number of entries in BioLiP: 1
Chemical formula: C8 H11 Be F3 N2 O9 P2
InChI: InChI=1S/C8H12N2O9P2.Be.3FH/c11-10(12)8-3-1-7(2-4-8)9-5-6-18-21(16,17)19-20(13,14)15;;;;/h1-4,9H,5-6H2,(H,16,17)(H2,13,14,15);;3*1H/q;+4;;;/p-4
InChIKey: VQFXKFKMXDVHLH-UHFFFAOYSA-J
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.5.0[Be](OP(=O)(O)OP(=O)(O)OCCNc1ccc(cc1)[N+](=O)[O-])(F)(F)F
CACTVS 3.341O[P](=O)(OCCNc1ccc(cc1)[N+]([O-])=O)O[P](O)(=O)O[Be](F)(F)F
OpenEye OEToolkits 1.5.0[Be](O[P@@](=O)(O)O[P@](=O)(O)OCCNc1ccc(cc1)[N+](=O)[O-])(F)(F)F
CACTVS 3.341O[P@](=O)(OCCNc1ccc(cc1)[N+]([O-])=O)O[P@@](O)(=O)O[Be](F)(F)F
Name:P-NITROPHENYL AMINOETHYLDIPHOSPHATE BERYLLIUM TRIFLUORIDE
Reference:
  • Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).